16682078
  -OEChem-04232404352D

 46 47  0     1  0  0  0  0  0999 V2000
    3.5754    0.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    4.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.6504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.1504    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0678    5.1504    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9338    6.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    5.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    6.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    4.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    8.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    8.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    6.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    4.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    6.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    4.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678    5.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    6.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    6.7581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    3.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    6.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    3.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    7.6135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    8.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    8.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    8.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    8.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    7.6135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.3050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    6.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    3.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 46  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16682078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgAACAAADBThmAYyDoMABgCAAiBCAAACCAAgIAAIiAAOiIgfJiKEsRqHeCKmwBEfuAeQwKAOAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(dimethylamino)methyl]-3-phenyl-2H-1,4-benzodioxin-3-ol;perchloric acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(dimethylamino)methyl]-3-phenyl-2H-1,4-benzodioxin-3-ol;perchloric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(dimethylamino)methyl]-3-phenyl-2<I>H</I>-1,4-benzodioxin-3-ol;perchloric acid

> <PUBCHEM_IUPAC_NAME>
2-[(dimethylamino)methyl]-3-phenyl-2H-1,4-benzodioxin-3-ol;perchloric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(dimethylamino)methyl]-3-phenyl-2H-1,4-benzodioxin-3-ol;perchloric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(dimethylamino)methyl]-3-phenyl-2H-1,4-benzodioxin-3-ol;perchloric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO3.ClHO4/c1-18(2)12-16-17(19,13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)20-16;2-1(3,4)5/h3-11,16,19H,12H2,1-2H3;(H,2,3,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
XJXWETLSAOYOMF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
385.0928297

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20ClNO7

> <PUBCHEM_MOLECULAR_WEIGHT>
385.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC1C(OC2=CC=CC=C2O1)(C3=CC=CC=C3)O.OCl(=O)(=O)=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC1C(OC2=CC=CC=C2O1)(C3=CC=CC=C3)O.OCl(=O)(=O)=O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.0928297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  3
13  16  8
13  17  8
14  15  8
14  20  8
15  21  8
16  22  8
17  23  8
20  24  8
21  25  8
22  26  8
23  26  8
24  25  8
11  4  3

$$$$